USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 223 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.248 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -170:sc= 1.16 (180deg=1.07) USER MOD Single : A 17 THR OG1 : rot 16:sc= 0.926 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl -154:sc= -0.194 (180deg=-0.967) USER MOD Single : A 26 ASN : amide:sc= -0.577 K(o=-0.58,f=-7.1!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0255) USER MOD Single : A 32 ASN : amide:sc=-0.00605 X(o=-0.0061,f=0) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 3 -6.341 -2.618 -4.028 1.00 0.70 N ATOM 25 CA CYS A 3 -6.220 -3.185 -2.690 1.00 0.56 C ATOM 26 C CYS A 3 -7.533 -3.142 -1.915 1.00 0.61 C ATOM 27 O CYS A 3 -8.495 -2.471 -2.307 1.00 0.78 O ATOM 28 CB CYS A 3 -5.134 -2.413 -1.943 1.00 0.61 C ATOM 29 SG CYS A 3 -5.265 -2.390 -0.140 1.00 1.11 S ATOM 0 HA CYS A 3 -5.954 -4.238 -2.781 1.00 0.56 H new ATOM 0 HB2 CYS A 3 -4.167 -2.838 -2.210 1.00 0.61 H new ATOM 0 HB3 CYS A 3 -5.139 -1.383 -2.300 1.00 0.61 H new ATOM 34 N ARG A 4 -7.554 -3.893 -0.824 1.00 0.59 N ATOM 35 CA ARG A 4 -8.683 -3.929 0.092 1.00 0.69 C ATOM 36 C ARG A 4 -8.260 -3.471 1.487 1.00 0.61 C ATOM 37 O ARG A 4 -9.053 -2.900 2.230 1.00 0.77 O ATOM 38 CB ARG A 4 -9.263 -5.348 0.159 1.00 0.84 C ATOM 39 CG ARG A 4 -10.765 -5.442 -0.086 1.00 1.19 C ATOM 40 CD ARG A 4 -11.597 -4.990 1.106 1.00 1.97 C ATOM 41 NE ARG A 4 -11.542 -3.546 1.324 1.00 2.75 N ATOM 42 CZ ARG A 4 -12.539 -2.830 1.845 1.00 3.73 C ATOM 43 NH1 ARG A 4 -13.659 -3.423 2.235 1.00 4.13 N ATOM 44 NH2 ARG A 4 -12.402 -1.521 1.994 1.00 4.64 N ATOM 0 H ARG A 4 -6.782 -4.499 -0.548 1.00 0.59 H new ATOM 0 HA ARG A 4 -9.449 -3.248 -0.279 1.00 0.69 H new ATOM 0 HB2 ARG A 4 -8.751 -5.969 -0.576 1.00 0.84 H new ATOM 0 HB3 ARG A 4 -9.043 -5.768 1.140 1.00 0.84 H new ATOM 0 HG2 ARG A 4 -11.024 -4.834 -0.953 1.00 1.19 H new ATOM 0 HG3 ARG A 4 -11.023 -6.472 -0.331 1.00 1.19 H new ATOM 0 HD2 ARG A 4 -12.634 -5.290 0.953 1.00 1.97 H new ATOM 0 HD3 ARG A 4 -11.246 -5.501 2.002 1.00 1.97 H new ATOM 0 HE ARG A 4 -10.687 -3.055 1.061 1.00 2.75 H new ATOM 0 HH11 ARG A 4 -13.762 -4.433 2.137 1.00 4.13 H new ATOM 0 HH12 ARG A 4 -14.418 -2.869 2.633 1.00 4.13 H new ATOM 0 HH21 ARG A 4 -11.536 -1.063 1.710 1.00 4.64 H new ATOM 0 HH22 ARG A 4 -13.163 -0.971 2.392 1.00 4.64 H new ATOM 58 N THR A 5 -6.995 -3.681 1.820 1.00 0.46 N ATOM 59 CA THR A 5 -6.477 -3.376 3.150 1.00 0.40 C ATOM 60 C THR A 5 -4.975 -3.094 3.084 1.00 0.34 C ATOM 61 O THR A 5 -4.311 -3.596 2.192 1.00 0.41 O ATOM 62 CB THR A 5 -6.731 -4.536 4.138 1.00 0.40 C ATOM 63 OG1 THR A 5 -6.613 -5.796 3.461 1.00 0.49 O ATOM 64 CG2 THR A 5 -8.100 -4.423 4.786 1.00 0.65 C ATOM 0 H THR A 5 -6.300 -4.066 1.181 1.00 0.46 H new ATOM 0 HA THR A 5 -7.004 -2.492 3.509 1.00 0.40 H new ATOM 0 HB THR A 5 -5.979 -4.476 4.925 1.00 0.40 H new ATOM 0 HG1 THR A 5 -6.774 -6.525 4.096 1.00 0.49 H new ATOM 0 HG21 THR A 5 -8.246 -5.255 5.475 1.00 0.65 H new ATOM 0 HG22 THR A 5 -8.167 -3.483 5.333 1.00 0.65 H new ATOM 0 HG23 THR A 5 -8.871 -4.451 4.016 1.00 0.65 H new ATOM 72 N PRO A 6 -4.418 -2.305 4.011 1.00 0.42 N ATOM 73 CA PRO A 6 -2.998 -1.927 3.983 1.00 0.54 C ATOM 74 C PRO A 6 -2.075 -3.134 3.826 1.00 0.54 C ATOM 75 O PRO A 6 -1.136 -3.117 3.029 1.00 0.67 O ATOM 76 CB PRO A 6 -2.794 -1.261 5.345 1.00 0.64 C ATOM 77 CG PRO A 6 -4.132 -0.731 5.699 1.00 0.74 C ATOM 78 CD PRO A 6 -5.104 -1.736 5.175 1.00 0.50 C ATOM 0 HA PRO A 6 -2.758 -1.284 3.136 1.00 0.54 H new ATOM 0 HB2 PRO A 6 -2.440 -1.976 6.088 1.00 0.64 H new ATOM 0 HB3 PRO A 6 -2.052 -0.464 5.291 1.00 0.64 H new ATOM 0 HG2 PRO A 6 -4.234 -0.610 6.777 1.00 0.74 H new ATOM 0 HG3 PRO A 6 -4.299 0.248 5.251 1.00 0.74 H new ATOM 0 HD2 PRO A 6 -5.332 -2.499 5.919 1.00 0.50 H new ATOM 0 HD3 PRO A 6 -6.050 -1.271 4.896 1.00 0.50 H new ATOM 86 N LYS A 7 -2.371 -4.200 4.566 1.00 0.50 N ATOM 87 CA LYS A 7 -1.583 -5.420 4.492 1.00 0.64 C ATOM 88 C LYS A 7 -1.861 -6.163 3.180 1.00 0.56 C ATOM 89 O LYS A 7 -1.093 -7.036 2.771 1.00 0.65 O ATOM 90 CB LYS A 7 -1.884 -6.322 5.696 1.00 0.84 C ATOM 91 CG LYS A 7 -1.031 -7.582 5.755 1.00 1.56 C ATOM 92 CD LYS A 7 0.426 -7.273 6.039 1.00 1.95 C ATOM 93 CE LYS A 7 0.616 -6.735 7.446 1.00 2.39 C ATOM 94 NZ LYS A 7 2.051 -6.550 7.784 1.00 3.13 N ATOM 0 H LYS A 7 -3.151 -4.240 5.222 1.00 0.50 H new ATOM 0 HA LYS A 7 -0.527 -5.152 4.515 1.00 0.64 H new ATOM 0 HB2 LYS A 7 -1.733 -5.750 6.612 1.00 0.84 H new ATOM 0 HB3 LYS A 7 -2.935 -6.608 5.668 1.00 0.84 H new ATOM 0 HG2 LYS A 7 -1.418 -8.245 6.529 1.00 1.56 H new ATOM 0 HG3 LYS A 7 -1.110 -8.117 4.809 1.00 1.56 H new ATOM 0 HD2 LYS A 7 1.023 -8.176 5.910 1.00 1.95 H new ATOM 0 HD3 LYS A 7 0.792 -6.543 5.317 1.00 1.95 H new ATOM 0 HE2 LYS A 7 0.095 -5.782 7.543 1.00 2.39 H new ATOM 0 HE3 LYS A 7 0.161 -7.421 8.161 1.00 2.39 H new ATOM 0 HZ1 LYS A 7 2.135 -6.181 8.753 1.00 3.13 H new ATOM 0 HZ2 LYS A 7 2.544 -7.463 7.717 1.00 3.13 H new ATOM 0 HZ3 LYS A 7 2.480 -5.876 7.119 1.00 3.13 H new ATOM 108 N ASP A 8 -2.946 -5.797 2.496 1.00 0.46 N ATOM 109 CA ASP A 8 -3.304 -6.444 1.238 1.00 0.49 C ATOM 110 C ASP A 8 -2.456 -5.882 0.112 1.00 0.46 C ATOM 111 O ASP A 8 -2.175 -6.562 -0.870 1.00 0.56 O ATOM 112 CB ASP A 8 -4.802 -6.265 0.948 1.00 0.55 C ATOM 113 CG ASP A 8 -5.209 -6.700 -0.442 1.00 0.71 C ATOM 114 OD1 ASP A 8 -5.102 -7.902 -0.757 1.00 1.12 O ATOM 115 OD2 ASP A 8 -5.664 -5.837 -1.216 1.00 1.29 O ATOM 0 H ASP A 8 -3.587 -5.061 2.791 1.00 0.46 H new ATOM 0 HA ASP A 8 -3.108 -7.513 1.317 1.00 0.49 H new ATOM 0 HB2 ASP A 8 -5.375 -6.835 1.680 1.00 0.55 H new ATOM 0 HB3 ASP A 8 -5.066 -5.216 1.083 1.00 0.55 H new ATOM 120 N CYS A 9 -2.013 -4.647 0.277 1.00 0.45 N ATOM 121 CA CYS A 9 -1.124 -4.022 -0.669 1.00 0.47 C ATOM 122 C CYS A 9 0.274 -3.926 -0.114 1.00 0.40 C ATOM 123 O CYS A 9 1.096 -3.205 -0.648 1.00 0.41 O ATOM 124 CB CYS A 9 -1.610 -2.624 -1.040 1.00 0.59 C ATOM 125 SG CYS A 9 -2.166 -1.622 0.370 1.00 1.03 S ATOM 0 H CYS A 9 -2.263 -4.057 1.070 1.00 0.45 H new ATOM 0 HA CYS A 9 -1.115 -4.646 -1.563 1.00 0.47 H new ATOM 0 HB2 CYS A 9 -0.804 -2.096 -1.550 1.00 0.59 H new ATOM 0 HB3 CYS A 9 -2.431 -2.715 -1.751 1.00 0.59 H new ATOM 130 N ALA A 10 0.555 -4.658 0.941 1.00 0.43 N ATOM 131 CA ALA A 10 1.882 -4.615 1.533 1.00 0.46 C ATOM 132 C ALA A 10 2.902 -5.236 0.594 1.00 0.40 C ATOM 133 O ALA A 10 4.018 -4.743 0.470 1.00 0.43 O ATOM 134 CB ALA A 10 1.895 -5.307 2.885 1.00 0.59 C ATOM 0 H ALA A 10 -0.104 -5.283 1.405 1.00 0.43 H new ATOM 0 HA ALA A 10 2.154 -3.571 1.691 1.00 0.46 H new ATOM 0 HB1 ALA A 10 2.899 -5.261 3.307 1.00 0.59 H new ATOM 0 HB2 ALA A 10 1.196 -4.808 3.556 1.00 0.59 H new ATOM 0 HB3 ALA A 10 1.600 -6.349 2.763 1.00 0.59 H new ATOM 140 N ASP A 11 2.510 -6.295 -0.089 1.00 0.42 N ATOM 141 CA ASP A 11 3.394 -6.913 -1.071 1.00 0.47 C ATOM 142 C ASP A 11 3.412 -6.066 -2.341 1.00 0.41 C ATOM 143 O ASP A 11 4.480 -5.684 -2.815 1.00 0.42 O ATOM 144 CB ASP A 11 2.981 -8.352 -1.389 1.00 0.64 C ATOM 145 CG ASP A 11 3.948 -9.029 -2.346 1.00 0.79 C ATOM 146 OD1 ASP A 11 5.160 -9.069 -2.043 1.00 0.96 O ATOM 147 OD2 ASP A 11 3.503 -9.519 -3.401 1.00 0.89 O ATOM 0 H ASP A 11 1.599 -6.743 0.012 1.00 0.42 H new ATOM 0 HA ASP A 11 4.397 -6.957 -0.646 1.00 0.47 H new ATOM 0 HB2 ASP A 11 2.927 -8.926 -0.464 1.00 0.64 H new ATOM 0 HB3 ASP A 11 1.981 -8.354 -1.824 1.00 0.64 H new ATOM 152 N PRO A 12 2.226 -5.781 -2.928 1.00 0.43 N ATOM 153 CA PRO A 12 2.092 -4.804 -4.007 1.00 0.49 C ATOM 154 C PRO A 12 2.888 -3.527 -3.786 1.00 0.41 C ATOM 155 O PRO A 12 3.680 -3.156 -4.637 1.00 0.47 O ATOM 156 CB PRO A 12 0.593 -4.497 -4.032 1.00 0.62 C ATOM 157 CG PRO A 12 -0.078 -5.681 -3.431 1.00 0.65 C ATOM 158 CD PRO A 12 0.949 -6.472 -2.666 1.00 0.53 C ATOM 0 HA PRO A 12 2.485 -5.205 -4.941 1.00 0.49 H new ATOM 0 HB2 PRO A 12 0.370 -3.593 -3.465 1.00 0.62 H new ATOM 0 HB3 PRO A 12 0.246 -4.328 -5.051 1.00 0.62 H new ATOM 0 HG2 PRO A 12 -0.884 -5.365 -2.768 1.00 0.65 H new ATOM 0 HG3 PRO A 12 -0.529 -6.297 -4.209 1.00 0.65 H new ATOM 0 HD2 PRO A 12 0.721 -6.491 -1.600 1.00 0.53 H new ATOM 0 HD3 PRO A 12 0.983 -7.508 -3.004 1.00 0.53 H new ATOM 166 N CYS A 13 2.691 -2.849 -2.669 1.00 0.36 N ATOM 167 CA CYS A 13 3.428 -1.626 -2.405 1.00 0.37 C ATOM 168 C CYS A 13 4.913 -1.900 -2.235 1.00 0.31 C ATOM 169 O CYS A 13 5.745 -1.063 -2.566 1.00 0.39 O ATOM 170 CB CYS A 13 2.857 -0.928 -1.184 1.00 0.44 C ATOM 171 SG CYS A 13 1.338 0.002 -1.540 1.00 1.49 S ATOM 0 H CYS A 13 2.034 -3.121 -1.937 1.00 0.36 H new ATOM 0 HA CYS A 13 3.318 -0.966 -3.266 1.00 0.37 H new ATOM 0 HB2 CYS A 13 2.649 -1.670 -0.413 1.00 0.44 H new ATOM 0 HB3 CYS A 13 3.606 -0.248 -0.778 1.00 0.44 H new ATOM 176 N ARG A 14 5.250 -3.082 -1.754 1.00 0.25 N ATOM 177 CA ARG A 14 6.642 -3.484 -1.656 1.00 0.29 C ATOM 178 C ARG A 14 7.220 -3.756 -3.045 1.00 0.35 C ATOM 179 O ARG A 14 8.436 -3.838 -3.220 1.00 0.44 O ATOM 180 CB ARG A 14 6.772 -4.716 -0.753 1.00 0.36 C ATOM 181 CG ARG A 14 8.202 -5.188 -0.525 1.00 0.53 C ATOM 182 CD ARG A 14 8.249 -6.382 0.413 1.00 0.98 C ATOM 183 NE ARG A 14 7.469 -7.512 -0.081 1.00 1.37 N ATOM 184 CZ ARG A 14 7.392 -8.695 0.524 1.00 2.12 C ATOM 185 NH1 ARG A 14 8.028 -8.904 1.672 1.00 2.66 N ATOM 186 NH2 ARG A 14 6.671 -9.666 -0.007 1.00 2.88 N ATOM 0 H ARG A 14 4.582 -3.779 -1.426 1.00 0.25 H new ATOM 0 HA ARG A 14 7.214 -2.671 -1.209 1.00 0.29 H new ATOM 0 HB2 ARG A 14 6.319 -4.491 0.213 1.00 0.36 H new ATOM 0 HB3 ARG A 14 6.199 -5.533 -1.191 1.00 0.36 H new ATOM 0 HG2 ARG A 14 8.655 -5.455 -1.480 1.00 0.53 H new ATOM 0 HG3 ARG A 14 8.794 -4.373 -0.109 1.00 0.53 H new ATOM 0 HD2 ARG A 14 9.285 -6.692 0.550 1.00 0.98 H new ATOM 0 HD3 ARG A 14 7.873 -6.086 1.392 1.00 0.98 H new ATOM 0 HE ARG A 14 6.948 -7.387 -0.949 1.00 1.37 H new ATOM 0 HH11 ARG A 14 8.578 -8.156 2.094 1.00 2.66 H new ATOM 0 HH12 ARG A 14 7.966 -9.812 2.132 1.00 2.66 H new ATOM 0 HH21 ARG A 14 6.172 -9.510 -0.883 1.00 2.88 H new ATOM 0 HH22 ARG A 14 6.614 -10.572 0.459 1.00 2.88 H new ATOM 200 N LYS A 15 6.349 -3.874 -4.032 1.00 0.38 N ATOM 201 CA LYS A 15 6.779 -4.091 -5.396 1.00 0.49 C ATOM 202 C LYS A 15 6.681 -2.786 -6.173 1.00 0.55 C ATOM 203 O LYS A 15 7.496 -2.481 -7.040 1.00 0.65 O ATOM 204 CB LYS A 15 5.874 -5.141 -6.022 1.00 0.59 C ATOM 205 CG LYS A 15 6.596 -6.159 -6.891 1.00 1.29 C ATOM 206 CD LYS A 15 5.790 -7.446 -7.008 1.00 1.63 C ATOM 207 CE LYS A 15 5.525 -8.067 -5.642 1.00 2.43 C ATOM 208 NZ LYS A 15 4.743 -9.325 -5.731 1.00 3.13 N ATOM 0 H LYS A 15 5.338 -3.823 -3.910 1.00 0.38 H new ATOM 0 HA LYS A 15 7.813 -4.434 -5.419 1.00 0.49 H new ATOM 0 HB2 LYS A 15 5.348 -5.669 -5.227 1.00 0.59 H new ATOM 0 HB3 LYS A 15 5.118 -4.638 -6.625 1.00 0.59 H new ATOM 0 HG2 LYS A 15 6.766 -5.740 -7.883 1.00 1.29 H new ATOM 0 HG3 LYS A 15 7.575 -6.377 -6.465 1.00 1.29 H new ATOM 0 HD2 LYS A 15 4.842 -7.239 -7.504 1.00 1.63 H new ATOM 0 HD3 LYS A 15 6.328 -8.158 -7.634 1.00 1.63 H new ATOM 0 HE2 LYS A 15 6.475 -8.268 -5.148 1.00 2.43 H new ATOM 0 HE3 LYS A 15 4.987 -7.352 -5.020 1.00 2.43 H new ATOM 0 HZ1 LYS A 15 4.445 -9.617 -4.778 1.00 3.13 H new ATOM 0 HZ2 LYS A 15 3.903 -9.170 -6.325 1.00 3.13 H new ATOM 0 HZ3 LYS A 15 5.332 -10.071 -6.153 1.00 3.13 H new ATOM 222 N GLU A 16 5.668 -2.024 -5.813 1.00 0.55 N ATOM 223 CA GLU A 16 5.336 -0.768 -6.461 1.00 0.69 C ATOM 224 C GLU A 16 6.244 0.364 -5.995 1.00 0.69 C ATOM 225 O GLU A 16 6.685 1.188 -6.799 1.00 0.82 O ATOM 226 CB GLU A 16 3.865 -0.449 -6.174 1.00 0.78 C ATOM 227 CG GLU A 16 3.359 0.843 -6.799 1.00 1.06 C ATOM 228 CD GLU A 16 1.848 0.962 -6.738 1.00 1.90 C ATOM 229 OE1 GLU A 16 1.162 0.450 -7.648 1.00 2.59 O ATOM 230 OE2 GLU A 16 1.333 1.574 -5.775 1.00 2.52 O ATOM 0 H GLU A 16 5.039 -2.264 -5.047 1.00 0.55 H new ATOM 0 HA GLU A 16 5.491 -0.866 -7.535 1.00 0.69 H new ATOM 0 HB2 GLU A 16 3.252 -1.275 -6.534 1.00 0.78 H new ATOM 0 HB3 GLU A 16 3.724 -0.394 -5.095 1.00 0.78 H new ATOM 0 HG2 GLU A 16 3.809 1.693 -6.285 1.00 1.06 H new ATOM 0 HG3 GLU A 16 3.683 0.892 -7.839 1.00 1.06 H new ATOM 237 N THR A 17 6.522 0.417 -4.699 1.00 0.61 N ATOM 238 CA THR A 17 7.382 1.451 -4.158 1.00 0.70 C ATOM 239 C THR A 17 8.570 0.846 -3.415 1.00 0.60 C ATOM 240 O THR A 17 9.626 1.467 -3.308 1.00 0.74 O ATOM 241 CB THR A 17 6.599 2.389 -3.224 1.00 0.83 C ATOM 242 OG1 THR A 17 5.675 1.640 -2.426 1.00 1.42 O ATOM 243 CG2 THR A 17 5.851 3.446 -4.012 1.00 1.43 C ATOM 0 H THR A 17 6.164 -0.243 -4.008 1.00 0.61 H new ATOM 0 HA THR A 17 7.760 2.034 -4.998 1.00 0.70 H new ATOM 0 HB THR A 17 7.318 2.886 -2.573 1.00 0.83 H new ATOM 0 HG1 THR A 17 5.914 0.690 -2.453 1.00 1.42 H new ATOM 0 HG21 THR A 17 5.307 4.094 -3.325 1.00 1.43 H new ATOM 0 HG22 THR A 17 6.560 4.041 -4.587 1.00 1.43 H new ATOM 0 HG23 THR A 17 5.147 2.964 -4.691 1.00 1.43 H new ATOM 251 N GLY A 18 8.387 -0.354 -2.900 1.00 0.47 N ATOM 252 CA GLY A 18 9.489 -1.063 -2.281 1.00 0.48 C ATOM 253 C GLY A 18 9.305 -1.270 -0.790 1.00 0.49 C ATOM 254 O GLY A 18 10.096 -1.965 -0.154 1.00 0.69 O ATOM 0 H GLY A 18 7.498 -0.853 -2.897 1.00 0.47 H new ATOM 0 HA2 GLY A 18 9.605 -2.033 -2.764 1.00 0.48 H new ATOM 0 HA3 GLY A 18 10.412 -0.509 -2.453 1.00 0.48 H new ATOM 258 N CYS A 19 8.270 -0.668 -0.232 1.00 0.44 N ATOM 259 CA CYS A 19 8.000 -0.793 1.180 1.00 0.51 C ATOM 260 C CYS A 19 6.617 -1.382 1.418 1.00 0.38 C ATOM 261 O CYS A 19 5.642 -0.960 0.794 1.00 0.33 O ATOM 262 CB CYS A 19 8.108 0.565 1.840 1.00 0.69 C ATOM 263 SG CYS A 19 9.756 1.298 1.738 1.00 1.17 S ATOM 0 H CYS A 19 7.604 -0.087 -0.741 1.00 0.44 H new ATOM 0 HA CYS A 19 8.736 -1.468 1.617 1.00 0.51 H new ATOM 0 HB2 CYS A 19 7.390 1.242 1.376 1.00 0.69 H new ATOM 0 HB3 CYS A 19 7.826 0.472 2.889 1.00 0.69 H new ATOM 0 HG CYS A 19 9.752 2.457 2.326 1.00 1.17 H new ATOM 269 N PRO A 20 6.515 -2.365 2.327 1.00 0.39 N ATOM 270 CA PRO A 20 5.252 -3.040 2.635 1.00 0.35 C ATOM 271 C PRO A 20 4.399 -2.261 3.637 1.00 0.29 C ATOM 272 O PRO A 20 3.788 -2.840 4.535 1.00 0.37 O ATOM 273 CB PRO A 20 5.726 -4.360 3.245 1.00 0.48 C ATOM 274 CG PRO A 20 6.996 -4.010 3.939 1.00 0.55 C ATOM 275 CD PRO A 20 7.630 -2.898 3.136 1.00 0.53 C ATOM 0 HA PRO A 20 4.614 -3.151 1.758 1.00 0.35 H new ATOM 0 HB2 PRO A 20 4.990 -4.763 3.941 1.00 0.48 H new ATOM 0 HB3 PRO A 20 5.888 -5.117 2.478 1.00 0.48 H new ATOM 0 HG2 PRO A 20 6.803 -3.688 4.962 1.00 0.55 H new ATOM 0 HG3 PRO A 20 7.658 -4.874 3.996 1.00 0.55 H new ATOM 0 HD2 PRO A 20 8.057 -2.131 3.783 1.00 0.53 H new ATOM 0 HD3 PRO A 20 8.438 -3.270 2.507 1.00 0.53 H new ATOM 283 N TYR A 21 4.363 -0.946 3.476 1.00 0.26 N ATOM 284 CA TYR A 21 3.619 -0.088 4.366 1.00 0.27 C ATOM 285 C TYR A 21 2.653 0.761 3.580 1.00 0.37 C ATOM 286 O TYR A 21 2.668 0.769 2.348 1.00 0.60 O ATOM 287 CB TYR A 21 4.553 0.834 5.125 1.00 0.44 C ATOM 288 CG TYR A 21 5.570 0.153 6.001 1.00 0.49 C ATOM 289 CD1 TYR A 21 5.259 -0.209 7.301 1.00 0.96 C ATOM 290 CD2 TYR A 21 6.833 -0.151 5.515 1.00 0.60 C ATOM 291 CE1 TYR A 21 6.178 -0.863 8.096 1.00 1.32 C ATOM 292 CE2 TYR A 21 7.762 -0.797 6.306 1.00 0.78 C ATOM 293 CZ TYR A 21 7.459 -1.053 7.634 1.00 1.14 C ATOM 294 OH TYR A 21 8.340 -1.820 8.380 1.00 1.51 O ATOM 0 H TYR A 21 4.848 -0.453 2.727 1.00 0.26 H new ATOM 0 HA TYR A 21 3.079 -0.723 5.068 1.00 0.27 H new ATOM 0 HB2 TYR A 21 5.081 1.460 4.405 1.00 0.44 H new ATOM 0 HB3 TYR A 21 3.953 1.499 5.746 1.00 0.44 H new ATOM 0 HD1 TYR A 21 4.282 0.024 7.699 1.00 0.96 H new ATOM 0 HD2 TYR A 21 7.094 0.122 4.503 1.00 0.60 H new ATOM 0 HE1 TYR A 21 5.893 -1.223 9.074 1.00 1.32 H new ATOM 0 HE2 TYR A 21 8.714 -1.099 5.895 1.00 0.78 H new ATOM 0 HH TYR A 21 9.205 -1.863 7.922 1.00 1.51 H new ATOM 304 N GLY A 22 1.850 1.516 4.302 1.00 0.39 N ATOM 305 CA GLY A 22 0.945 2.438 3.673 1.00 0.50 C ATOM 306 C GLY A 22 -0.471 2.283 4.146 1.00 0.45 C ATOM 307 O GLY A 22 -0.740 1.624 5.152 1.00 0.57 O ATOM 0 H GLY A 22 1.810 1.505 5.321 1.00 0.39 H new ATOM 0 HA2 GLY A 22 1.278 3.457 3.869 1.00 0.50 H new ATOM 0 HA3 GLY A 22 0.980 2.293 2.593 1.00 0.50 H new ATOM 311 N LYS A 23 -1.373 2.898 3.415 1.00 0.42 N ATOM 312 CA LYS A 23 -2.783 2.862 3.724 1.00 0.42 C ATOM 313 C LYS A 23 -3.534 2.512 2.457 1.00 0.40 C ATOM 314 O LYS A 23 -3.065 2.789 1.365 1.00 0.54 O ATOM 315 CB LYS A 23 -3.228 4.224 4.225 1.00 0.52 C ATOM 316 CG LYS A 23 -4.437 4.193 5.143 1.00 0.71 C ATOM 317 CD LYS A 23 -4.870 5.602 5.501 1.00 1.57 C ATOM 318 CE LYS A 23 -3.751 6.370 6.190 1.00 2.04 C ATOM 319 NZ LYS A 23 -3.782 7.811 5.843 1.00 2.59 N ATOM 0 H LYS A 23 -1.146 3.442 2.582 1.00 0.42 H new ATOM 0 HA LYS A 23 -2.984 2.121 4.497 1.00 0.42 H new ATOM 0 HB2 LYS A 23 -2.398 4.691 4.754 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -3.455 4.856 3.367 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -5.258 3.667 4.655 1.00 0.71 H new ATOM 0 HG3 LYS A 23 -4.198 3.638 6.050 1.00 0.71 H new ATOM 0 HD2 LYS A 23 -5.174 6.131 4.598 1.00 1.57 H new ATOM 0 HD3 LYS A 23 -5.741 5.561 6.155 1.00 1.57 H new ATOM 0 HE2 LYS A 23 -3.841 6.254 7.270 1.00 2.04 H new ATOM 0 HE3 LYS A 23 -2.788 5.947 5.903 1.00 2.04 H new ATOM 0 HZ1 LYS A 23 -3.006 8.302 6.330 1.00 2.59 H new ATOM 0 HZ2 LYS A 23 -3.671 7.923 4.815 1.00 2.59 H new ATOM 0 HZ3 LYS A 23 -4.691 8.220 6.140 1.00 2.59 H new ATOM 333 N CYS A 24 -4.690 1.927 2.591 1.00 0.38 N ATOM 334 CA CYS A 24 -5.409 1.441 1.435 1.00 0.35 C ATOM 335 C CYS A 24 -6.658 2.284 1.186 1.00 0.36 C ATOM 336 O CYS A 24 -7.298 2.742 2.134 1.00 0.53 O ATOM 337 CB CYS A 24 -5.772 -0.021 1.661 1.00 0.51 C ATOM 338 SG CYS A 24 -6.531 -0.855 0.239 1.00 0.57 S ATOM 0 H CYS A 24 -5.158 1.773 3.484 1.00 0.38 H new ATOM 0 HA CYS A 24 -4.779 1.522 0.549 1.00 0.35 H new ATOM 0 HB2 CYS A 24 -4.870 -0.564 1.942 1.00 0.51 H new ATOM 0 HB3 CYS A 24 -6.457 -0.083 2.507 1.00 0.51 H new ATOM 343 N MET A 25 -6.998 2.492 -0.081 1.00 0.36 N ATOM 344 CA MET A 25 -8.173 3.261 -0.437 1.00 0.50 C ATOM 345 C MET A 25 -9.300 2.300 -0.784 1.00 0.69 C ATOM 346 O MET A 25 -9.077 1.092 -0.840 1.00 0.93 O ATOM 347 CB MET A 25 -7.843 4.193 -1.600 1.00 0.68 C ATOM 348 CG MET A 25 -8.871 5.290 -1.832 1.00 1.00 C ATOM 349 SD MET A 25 -8.323 6.508 -3.045 1.00 2.05 S ATOM 350 CE MET A 25 -6.897 7.199 -2.209 1.00 2.34 C ATOM 0 H MET A 25 -6.471 2.135 -0.878 1.00 0.36 H new ATOM 0 HA MET A 25 -8.495 3.881 0.399 1.00 0.50 H new ATOM 0 HB2 MET A 25 -6.872 4.653 -1.418 1.00 0.68 H new ATOM 0 HB3 MET A 25 -7.749 3.601 -2.510 1.00 0.68 H new ATOM 0 HG2 MET A 25 -9.806 4.842 -2.169 1.00 1.00 H new ATOM 0 HG3 MET A 25 -9.081 5.792 -0.888 1.00 1.00 H new ATOM 0 HE1 MET A 25 -6.726 8.216 -2.561 1.00 2.34 H new ATOM 0 HE2 MET A 25 -7.077 7.213 -1.134 1.00 2.34 H new ATOM 0 HE3 MET A 25 -6.019 6.589 -2.422 1.00 2.34 H new ATOM 360 N ASN A 26 -10.496 2.833 -0.996 1.00 0.73 N ATOM 361 CA ASN A 26 -11.682 2.016 -1.289 1.00 0.98 C ATOM 362 C ASN A 26 -11.391 0.910 -2.311 1.00 0.94 C ATOM 363 O ASN A 26 -11.779 -0.242 -2.114 1.00 1.33 O ATOM 364 CB ASN A 26 -12.847 2.906 -1.763 1.00 1.24 C ATOM 365 CG ASN A 26 -12.604 3.585 -3.104 1.00 1.98 C ATOM 366 OD1 ASN A 26 -11.467 3.877 -3.481 1.00 2.63 O ATOM 367 ND2 ASN A 26 -13.678 3.854 -3.826 1.00 2.59 N ATOM 0 H ASN A 26 -10.678 3.836 -0.972 1.00 0.73 H new ATOM 0 HA ASN A 26 -11.970 1.522 -0.361 1.00 0.98 H new ATOM 0 HB2 ASN A 26 -13.749 2.298 -1.834 1.00 1.24 H new ATOM 0 HB3 ASN A 26 -13.036 3.671 -1.010 1.00 1.24 H new ATOM 0 HD21 ASN A 26 -13.582 4.319 -4.729 1.00 2.59 H new ATOM 0 HD22 ASN A 26 -14.602 3.597 -3.480 1.00 2.59 H new ATOM 374 N ARG A 27 -10.698 1.247 -3.389 1.00 0.67 N ATOM 375 CA ARG A 27 -10.333 0.256 -4.396 1.00 0.69 C ATOM 376 C ARG A 27 -8.871 0.394 -4.804 1.00 0.73 C ATOM 377 O ARG A 27 -8.441 -0.185 -5.802 1.00 0.99 O ATOM 378 CB ARG A 27 -11.242 0.375 -5.624 1.00 0.81 C ATOM 379 CG ARG A 27 -12.696 -0.022 -5.371 1.00 1.34 C ATOM 380 CD ARG A 27 -12.869 -1.532 -5.263 1.00 1.23 C ATOM 381 NE ARG A 27 -12.048 -2.113 -4.207 1.00 1.00 N ATOM 382 CZ ARG A 27 -11.675 -3.393 -4.177 1.00 1.31 C ATOM 383 NH1 ARG A 27 -12.146 -4.253 -5.076 1.00 2.08 N ATOM 384 NH2 ARG A 27 -10.841 -3.818 -3.241 1.00 1.65 N ATOM 0 H ARG A 27 -10.377 2.194 -3.590 1.00 0.67 H new ATOM 0 HA ARG A 27 -10.468 -0.731 -3.954 1.00 0.69 H new ATOM 0 HB2 ARG A 27 -11.216 1.404 -5.983 1.00 0.81 H new ATOM 0 HB3 ARG A 27 -10.840 -0.251 -6.421 1.00 0.81 H new ATOM 0 HG2 ARG A 27 -13.045 0.449 -4.452 1.00 1.34 H new ATOM 0 HG3 ARG A 27 -13.321 0.357 -6.180 1.00 1.34 H new ATOM 0 HD2 ARG A 27 -13.917 -1.762 -5.072 1.00 1.23 H new ATOM 0 HD3 ARG A 27 -12.610 -1.993 -6.216 1.00 1.23 H new ATOM 0 HE ARG A 27 -11.741 -1.505 -3.447 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -12.797 -3.935 -5.794 1.00 2.08 H new ATOM 0 HH12 ARG A 27 -11.856 -5.231 -5.047 1.00 2.08 H new ATOM 0 HH21 ARG A 27 -10.483 -3.166 -2.542 1.00 1.65 H new ATOM 0 HH22 ARG A 27 -10.556 -4.797 -3.218 1.00 1.65 H new ATOM 398 N LYS A 28 -8.104 1.120 -4.002 1.00 0.61 N ATOM 399 CA LYS A 28 -6.718 1.406 -4.316 1.00 0.68 C ATOM 400 C LYS A 28 -5.889 1.297 -3.058 1.00 0.63 C ATOM 401 O LYS A 28 -6.390 0.908 -2.021 1.00 1.05 O ATOM 402 CB LYS A 28 -6.576 2.809 -4.906 1.00 0.84 C ATOM 403 CG LYS A 28 -7.123 2.959 -6.322 1.00 1.18 C ATOM 404 CD LYS A 28 -6.747 4.308 -6.920 1.00 1.79 C ATOM 405 CE LYS A 28 -7.434 5.461 -6.203 1.00 1.94 C ATOM 406 NZ LYS A 28 -8.866 5.572 -6.580 1.00 1.65 N ATOM 0 H LYS A 28 -8.426 1.523 -3.122 1.00 0.61 H new ATOM 0 HA LYS A 28 -6.368 0.684 -5.054 1.00 0.68 H new ATOM 0 HB2 LYS A 28 -7.089 3.517 -4.255 1.00 0.84 H new ATOM 0 HB3 LYS A 28 -5.521 3.084 -4.907 1.00 0.84 H new ATOM 0 HG2 LYS A 28 -6.734 2.159 -6.951 1.00 1.18 H new ATOM 0 HG3 LYS A 28 -8.208 2.855 -6.308 1.00 1.18 H new ATOM 0 HD2 LYS A 28 -5.666 4.440 -6.866 1.00 1.79 H new ATOM 0 HD3 LYS A 28 -7.018 4.325 -7.976 1.00 1.79 H new ATOM 0 HE2 LYS A 28 -7.352 5.319 -5.125 1.00 1.94 H new ATOM 0 HE3 LYS A 28 -6.922 6.393 -6.441 1.00 1.94 H new ATOM 0 HZ1 LYS A 28 -9.298 6.369 -6.071 1.00 1.65 H new ATOM 0 HZ2 LYS A 28 -8.944 5.733 -7.605 1.00 1.65 H new ATOM 0 HZ3 LYS A 28 -9.360 4.692 -6.329 1.00 1.65 H new ATOM 420 N CYS A 29 -4.628 1.613 -3.161 1.00 0.58 N ATOM 421 CA CYS A 29 -3.760 1.681 -2.008 1.00 0.56 C ATOM 422 C CYS A 29 -2.709 2.747 -2.199 1.00 0.50 C ATOM 423 O CYS A 29 -2.285 3.032 -3.322 1.00 0.56 O ATOM 424 CB CYS A 29 -3.087 0.338 -1.763 1.00 0.83 C ATOM 425 SG CYS A 29 -2.014 0.283 -0.292 1.00 1.23 S ATOM 0 H CYS A 29 -4.168 1.832 -4.045 1.00 0.58 H new ATOM 0 HA CYS A 29 -4.370 1.934 -1.141 1.00 0.56 H new ATOM 0 HB2 CYS A 29 -3.857 -0.427 -1.663 1.00 0.83 H new ATOM 0 HB3 CYS A 29 -2.493 0.079 -2.639 1.00 0.83 H new ATOM 430 N LYS A 30 -2.309 3.337 -1.099 1.00 0.51 N ATOM 431 CA LYS A 30 -1.234 4.310 -1.108 1.00 0.56 C ATOM 432 C LYS A 30 -0.215 3.954 -0.072 1.00 0.62 C ATOM 433 O LYS A 30 -0.491 3.895 1.120 1.00 0.90 O ATOM 434 CB LYS A 30 -1.746 5.711 -0.866 1.00 0.66 C ATOM 435 CG LYS A 30 -0.807 6.805 -1.360 1.00 0.79 C ATOM 436 CD LYS A 30 -0.404 6.584 -2.807 1.00 1.31 C ATOM 437 CE LYS A 30 -1.598 6.568 -3.743 1.00 1.99 C ATOM 438 NZ LYS A 30 -2.281 7.885 -3.812 1.00 2.72 N ATOM 0 H LYS A 30 -2.712 3.162 -0.179 1.00 0.51 H new ATOM 0 HA LYS A 30 -0.775 4.289 -2.096 1.00 0.56 H new ATOM 0 HB2 LYS A 30 -2.712 5.825 -1.359 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -1.915 5.846 0.202 1.00 0.66 H new ATOM 0 HG2 LYS A 30 -1.294 7.775 -1.261 1.00 0.79 H new ATOM 0 HG3 LYS A 30 0.084 6.831 -0.733 1.00 0.79 H new ATOM 0 HD2 LYS A 30 0.285 7.371 -3.114 1.00 1.31 H new ATOM 0 HD3 LYS A 30 0.133 5.640 -2.892 1.00 1.31 H new ATOM 0 HE2 LYS A 30 -1.270 6.279 -4.741 1.00 1.99 H new ATOM 0 HE3 LYS A 30 -2.308 5.811 -3.409 1.00 1.99 H new ATOM 0 HZ1 LYS A 30 -3.047 7.842 -4.514 1.00 2.72 H new ATOM 0 HZ2 LYS A 30 -2.678 8.119 -2.880 1.00 2.72 H new ATOM 0 HZ3 LYS A 30 -1.597 8.617 -4.091 1.00 2.72 H new ATOM 452 N CYS A 31 0.977 3.762 -0.537 1.00 0.48 N ATOM 453 CA CYS A 31 2.023 3.165 0.232 1.00 0.49 C ATOM 454 C CYS A 31 2.829 4.190 1.011 1.00 0.56 C ATOM 455 O CYS A 31 2.981 5.340 0.591 1.00 0.69 O ATOM 456 CB CYS A 31 2.934 2.423 -0.719 1.00 0.62 C ATOM 457 SG CYS A 31 2.068 1.778 -2.186 1.00 1.39 S ATOM 0 H CYS A 31 1.258 4.021 -1.483 1.00 0.48 H new ATOM 0 HA CYS A 31 1.575 2.493 0.963 1.00 0.49 H new ATOM 0 HB2 CYS A 31 3.733 3.090 -1.041 1.00 0.62 H new ATOM 0 HB3 CYS A 31 3.404 1.595 -0.189 1.00 0.62 H new ATOM 462 N ASN A 32 3.349 3.749 2.140 1.00 0.64 N ATOM 463 CA ASN A 32 4.260 4.547 2.939 1.00 0.87 C ATOM 464 C ASN A 32 5.679 4.062 2.688 1.00 1.12 C ATOM 465 O ASN A 32 6.141 3.115 3.323 1.00 1.42 O ATOM 466 CB ASN A 32 3.920 4.429 4.426 1.00 1.14 C ATOM 467 CG ASN A 32 4.741 5.357 5.300 1.00 1.58 C ATOM 468 OD1 ASN A 32 4.369 6.507 5.524 1.00 2.12 O ATOM 469 ND2 ASN A 32 5.851 4.857 5.808 1.00 1.83 N ATOM 0 H ASN A 32 3.152 2.827 2.530 1.00 0.64 H new ATOM 0 HA ASN A 32 4.168 5.595 2.655 1.00 0.87 H new ATOM 0 HB2 ASN A 32 2.862 4.647 4.569 1.00 1.14 H new ATOM 0 HB3 ASN A 32 4.080 3.400 4.748 1.00 1.14 H new ATOM 0 HD21 ASN A 32 6.438 5.431 6.413 1.00 1.83 H new ATOM 0 HD22 ASN A 32 6.122 3.897 5.596 1.00 1.83 H new